2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide

C16H21ClN4O4S — CID 24734321

IUPAC2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)C2CN(Cc3ccc(Cl)s3)CCN2C1=O
InChIInChI=1S/C16H21ClN4O4S/c1-25-7-4-18-14(22)10-21-15(23)12-9-19(5-6-20(12)16(21)24)8-11-2-3-13(17)26-11/h2-3,12H,4-10H2,1H3,(H,18,22)
InChIKeyRXSTTXDJFGSCIT-UHFFFAOYSA-N
MW400.89 g/mol
LogP0.61
Rot. Bonds7

About 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide

2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 24734321) has the molecular formula C16H21ClN4O4S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID24734321
Molecular FormulaC16H21ClN4O4S
Molecular Weight400.89 g/mol
Exact Mass400.10
IUPAC Name2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)C2CN(Cc3ccc(Cl)s3)CCN2C1=O
InChIInChI=1S/C16H21ClN4O4S/c1-25-7-4-18-14(22)10-21-15(23)12-9-19(5-6-20(12)16(21)24)8-11-2-3-13(17)26-11/h2-3,12H,4-10H2,1H3,(H,18,22)
InChIKeyRXSTTXDJFGSCIT-UHFFFAOYSA-N
XLogP0.61
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide (CID 24734321) is 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)C2CN(Cc3ccc(Cl)s3)CCN2C1=O.
What is the InChIKey of 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is RXSTTXDJFGSCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O4S/c1-25-7-4-18-14(22)10-21-15(23)12-9-19(5-6-20(12)16(21)24)8-11-2-3-13(17)26-11/h2-3,12H,4-10H2,1H3,(H,18,22).
What are the key properties of 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide?
2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 400.89 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 24734321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).